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More About This Textbook
Overview
Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning researchlevel calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semiempirical and ab initio molecular orbital approaches.
With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fastmoving field, will find this book to be an invaluable resource.
Editorial Reviews
Booknews
A textbook for upperclass undergraduates and beginning graduate students, but also suitable for selfstudy by professionals. Introduces computational chemistry, molecular orbital calculations, and molecular mechanics using a personal microcomputer. Assumes a knowledge of BASIC and mathematics up to calculus. Includes a disk containing the first seven chapters. Annotation c. Book News, Inc., Portland, OR (booknews.com)From the Publisher
"…includes a wealth of computer projects, exercises…and problems to challenge any group of sharp, industrious students." (Computing Reviews.com, December 30, 2004)"If one is looking for a text that introduces students to the use of computers to solve chemical problems with the intent of moving those students on to the study of molecular structure, then this is a fantastic textbook." (Journal of Chemical Education, October 2004)
"The book is a worthwhile addition for any library and will be of use for several years to come.” (Journal of Metals Online, September 1, 2004)
"…this text is a real gem...should be considered by anyone contemplating developing course material in the area of computational chemistry." (Journal of Medicinal Chemistry, May 20, 2004)
"...superbly organized, and the information is clearly presented, in a great deal of detail...very highly recommended." (Polymer News)
Product Details
Related Subjects
Meet the Author
DONALD W. ROGERS, PhD, is Professor Emeritus at Long Island University. For forty years, Professor Rogers has taught academic courses in physical chemistry, thermodynamics, general chemistry, computational chemistry, and microcomputer interfacing. He publishes regularly in the Journal of Physical Chemistry and elsewhere, and his work has been supported for the last decade by the National Science Foundation through the National Center for Supercomputing Applications.
Table of Contents
Preface to the Third Edition.
Preface to the Second Edition.
Preface to the First Edition.
Chapter 1. Iterative Methods.
Iterative Methods.
An Iterative Algorithm.
Blackbody Radiation.
Radiation Density.
Wien’s Law.
The Planck Radiation Law.
COMPUTER PROJECT 11: Wien’s Law.
COMPUTER PROJECT 12: Roots of the Secular Determinant.
The Newton–Raphson Method.
Problems.
Numerical Integration.
Simpson’s Rule.
Efficiency and Machine Considerations.
Elements of SingleVariable Statistics.
The Gaussian Distribution.
COMPUTER PROJECT 13: Medical Statistics.
Molecular Speeds.
COMPUTER PROJECT 14: Maxwell–Boltzmann Distribution Laws.
COMPUTER PROJECT 15: Elementary Quantum Mechanics.
COMPUTER PROJECT 16: Numerical Integration of Experimental Data Sets.
Problems.
Chapter 2. Applications of Matrix Algebra.
Matrix Addition.
Matrix Multiplication.
Division of Matrices.
Powers and Roots of Matrices.
Matrix Polynomials.
The Least Equation.
Importance of Rank.
Importance of the Least Equation.
Special Matrices.
The Transformation Matrix.
Complex Matrices.
What’s Going On Here?
Problems.
Linear Nonhomogeneous Simultaneous Equations.
Algorithms.
Matrix Inversion and Diagonalization.
COMPUTER PROJECT 21: Simultaneous Spectrophotometric Analysis.
COMPUTER PROJECT 22 j Gauss–Seidel Iteration: Mass Spectroscopy.
COMPUTER PROJECT 23 j Bond Enthalpies of Hydrocarbons.
Problems.
Chapter 3. Curve Fitting.
Information Loss.
The Method of Least Squares.
Least Squares Minimization.
Linear Functions Passing Through the Origin.
Linear Functions Not Passing Through the Origin.
Quadratic Functions.
Polynomials of Higher Degree.
Statistical Criteria for Curve Fitting.
Reliability of Fitted Parameters.
COMPUTER PROJECT 31: Linear Curve Fitting: KF Solvation.
COMPUTER PROJECT 32: The Boltzmann Constant.
COMPUTER PROJECT 33: The Ionization Energy of Hydrogen.
Reliability of Fitted Polynomial Parameters.
COMPUTER PROJECT 34 j The Partial Molal Volume of ZnCl_{2}.
Problems.
Multivariate Least Squares Analysis.
Error Analysis.
COMPUTER PROJECT 35: Calibration Surfaces Not Passing Through the Origin.
COMPUTER PROJECT 36: Bond Energies of Hydrocarbons.
COMPUTER PROJECT 37: Expanding the Basis Set.
Problems.
Chapter 4. Molecular Mechanics: Basic Theory.
The Harmonic Oscillator.
The TwoMass Problem.
Polyatomic Molecules.
Molecular Mechanics.
Ethylene: A Trial Run.
The Geo File.
The Output File.
TINKER.
COMPUTER PROJECT 41: The Geometry of Small Molecules.
The GUI Interface.
Parameterization.
The Energy Equation.
Sums in the Energy Equation: Modes of Motion.
COMPUTER PROJECT 42: The MM3 Parameter Set.
COMPUTER PROJECT 43: The Butane Conformational Mix.
Cross Terms.
Problems.
Chapter 5. Molecular Mechanics II: Applications.
Coupling.
Normal Coordinates.
Normal Modes of Motion.
An Introduction to Matrix Formalism for Two Masses.
The Hessian Matrix.
Why So Much Fuss About Coupling?
The Enthalpy of Formation.
Enthalpy of Reaction.
COMPUTER PROJECT 51: The Enthalpy of Isomerization of cis and trans2Butene.
Enthalpy of Reaction at Temperatures ≠ 298 K.
Population Energy Increments.
Torsional Modes of Motion.
COMPUTER PROJECT 52: The Heat of Hydrogenation of Ethylene.
Pi Electron Calculations.
COMPUTER PROJECT 53: The Resonance Energy of Benzene.
Strain Energy.
False Minima.
Dihedral Driver.
Full Statistical Method.
Entropy and Heat Capacity.
Free Energy and Equilibrium.
COMPUTER PROJECT 54: More Complicated Systems.
Problems.
Chapter 6. Huckel Molecular Orbital Theory I: Eigenvalues.
Exact Solutions of the Schroedinger Equation.
Approximate Solutions.
The Huckel Method.
The Expectation Value of the Energy: The Variational Method.
COMPUTER PROJECT 61 j Another Variational Treatment of the Hydrogen Atom.
Huckel Theory and the LCAO Approximation.
Homogeneous Simultaneous Equations.
The Secular Matrix.
Finding Eigenvalues by Diagonalization.
Rotation Matrices.
Generalization.
The Jacobi Method.
Programs QMOBAS and TMOBAS.
COMPUTER PROJECT 62: Energy Levels (Eigenvalues).
COMPUTER PROJECT 63: Huckel MO Calculations of Spectroscopic Transitions.
Problems.
Chapter 7. Huckel Molecular Orbital Theory II: Eigenvectors.
Recapitulation and Generalization.
The Matrix as Operator.
The Huckel Coefficient Matrix.
Chemical Application: Charge Density.
Chemical Application: Dipole Moments.
Chemical Application: Bond Orders.
Chemical Application: Delocalization Energy.
Chemical Application: The Free Valency Index.
Chemical Application: Resonance (Stabilization) Energies.
LIBRARY PROJECT 71: The History of Resonance and Aromaticity.
Extended Huckel Theory—Wheland’s Method.
Extended Huckel Theory—Hoffman’s EHT Method.
The Programs.
COMPUTER PROJECT 71: Larger Molecules: Calculations using SHMO.
COMPUTER PROJECT 72: Dipole Moments.
COMPUTER PROJECT 73: Conservation of Orbital Symmetry.
COMPUTER PROJECT 74: Pyridine.
Problems.
Chapter 8. SelfConsistent Fields.
Beyond Huckel Theory.
Elements of the Secular Matrix.
The Helium Atom.
A SelfConsistent Field Variational Calculation of IP for the Helium Atom.
COMPUTER PROJECT 81: The SCF Energies of First Row Atoms and Ions.
COMPUTER PROJECT 82: A HighLevel ab initio Calculation of SCF First IPs of the First Row Atoms.
The STO_{x}G Basis Set.
The Hydrogen Atom: An STO1G ‘‘Basis Set’’.
Semiempirical Methods.
PPP SelfConsistent Field Calculations.
The PPPSCF Method.
Ethylene.
Spinorbitals, Slater Determinants, and Configuration Interaction.
The Programs.
COMPUTER PROJECT 83: SCF Calculations of Ultraviolet Spectral Peaks.
COMPUTER PROJECT 84: SCF Dipole Moments.
Problems.
Chapter 9. Semiempirical Calculations on Larger Molecules.
The Hartree Equation.
Exchange Symmetry.
Electron Spin.
Slater Determinants.
The Hartree–Fock Equation.
The Fock Equation.
The Roothaan–Hall Equations.
The Semiempirical Model and Its Approximations: MNDO, AM1, and PM3.
The Programs.
COMPUTER PROJECT 91: Semiempirical Calculations on Small Molecules: HF to HI.
COMPUTER PROJECT 92: Vibration of the Nitrogen Molecule.
Normal Coordinates.
Dipole Moments.
COMPUTER PROJECT 93: Dipole Moments (Again).
Energies of Larger Molecules.
COMPUTER PROJECT 94: Large Molecules: Carcinogenesis.
Problems.
Chapter 10. Ab InitioMolecular Orbital Calculations.
The GAUSSIAN Implementation.
How Do We Determine Molecular Energies?
Why Is the Calculated Energy Wrong?
Can the Basis Set Be Further Improved?
Hydrogen.
Gaussian Basis Sets.
COMPUTER PROJECT 101: Gaussian Basis Sets: The HF Limit.
Electron Correlation.
G2 and G3.
Energies of Atomization and Ionization.
COMPUTER PROJECT 102: Larger Molecules: G2, G2(MP2), G3, and G3(MP2).
The GAMESS Implementation.
COMPUTER PROJECT 103: The Bonding Energy Curve of H2: GAMESS.
The Thermodynamic Functions.
Koopmans’s Theorem and Photoelectron Spectra.
Larger Molecules I: Isodesmic Reactions.
COMPUTER PROJECT 104: Dewar Benzene.
Larger Molecules II: Density Functional Theory.
COMPUTER PROJECT 105: Cubane.
Problems.
Bibliography.
Appendix A. Software Sources.
Index.